(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H19ClFNO7 — CID 108715867

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108715867) has the molecular formula C26H19ClFNO7 and a molecular weight of 511.89 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715867
• Molecular Formula: C26H19ClFNO7
• Molecular Weight: 511.89 g/mol
• Exact Mass: 511.08
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)ccc1O
• InChI: InChI=1S/C26H19ClFNO7/c1-2-34-20-9-13(3-7-18(20)30)23-22(24(31)14-4-8-19-21(10-14)36-12-35-19)25(32)26(33)29(23)15-5-6-17(28)16(27)11-15/h3-11,23,30-31H,2,12H2,1H3/b24-22+
• InChIKey: VMCXUWSSTOXVQT-ZNTNEXAZSA-N
• XLogP: 4.94
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.89
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108715867) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)ccc1O.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VMCXUWSSTOXVQT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H19ClFNO7/c1-2-34-20-9-13(3-7-18(20)30)23-22(24(31)14-4-8-19-21(10-14)36-12-35-19)25(32)26(33)29(23)15-5-6-17(28)16(27)11-15/h3-11,23,30-31H,2,12H2,1H3/b24-22+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 511.89 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).